#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:02:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303719 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719677
loop_
_publ_author_name
'Szydełko, Kinga'
'Koniarz, Sebastian'
'Białek, Michał J'
'Chmielewski, Piotr J.'
_publ_section_title
;
 Imidazo[1,5]carbachlorin as a hybrid ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16461
_journal_page_last               16474
_journal_paper_doi               10.1039/d4dt03034f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C56 H43 Ag Cl2 Ir N5, 2.5(C6 H6)'
_chemical_formula_sum            'C71 H58 Ag Cl2 Ir N5'
_chemical_formula_weight         1352.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2lcv83
_audit_creation_date             2025-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.853(3)
_cell_angle_beta                 99.635(2)
_cell_angle_gamma                101.492(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6740(2)
_cell_length_b                   15.7863(2)
_cell_length_c                   16.6020(3)
_cell_measurement_reflns_used    23883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9820
_cell_measurement_theta_min      3.0190
_cell_volume                     2860.85(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  67.00   0.50    0.13    --   61.49-125.00 120.00   58
  2  ω     66.00  95.00   0.50    0.13    --   71.73-125.00 120.00   58
  3  ω     38.00  64.00   0.50    0.13    --   61.49-125.00  60.00   52
  4  ω     33.00  62.00   0.50    0.13    --   61.49-125.00  30.00   58
  5  ω     37.00  99.00   0.50    0.13    --   74.93-125.00  90.00  124
  6  ω     55.00  95.00   0.50    0.13    --   71.73-125.00 -60.00   80
  7  ω     74.00  99.00   0.50    0.13    --   74.93-125.00 -60.00   50
  8  ω     37.00  64.00   0.50    0.13    --   61.49-125.00-120.00   54
  9  ω     37.00  63.00   0.50    0.13    --   74.93-125.00 -60.00   52
 10  ω     53.00  93.00   0.50    0.13    --   71.73-125.00-120.00   80
 11  ω     63.00  99.00   0.50    0.13    --   74.93-125.00-150.00   72
 12  ω     52.00  93.00   0.50    0.13    --   71.73-125.00-180.00   82
 13  ω     74.00  99.00   0.50    0.13    --   74.93-125.00-180.00   50
 14  ω     74.00  99.00   0.50    0.13    --   74.93-125.00-120.00   50
 15  ω     70.00  95.00   0.50    0.13    --   74.93-125.00 -30.00   50
 16  ω     55.00  99.00   0.50    0.13    --   74.93-125.00  30.00   88
 17  ω     74.00  99.00   0.50    0.13    --   74.93-125.00  60.00   50
 18  ω     74.00  99.00   0.50    0.13    --   74.93-125.00 120.00   50
 19  ω     38.00  96.00   0.50    0.13    --   76.54-117.00 146.66  116
 20  ω    -97.00 -49.00   0.50    0.13    --  -64.57 -15.00 -30.00   96
 21  ω   -105.00 -51.00   0.50    0.13    --  -64.57 -15.00  30.00  108
 22  ω   -115.00 -57.00   0.50    0.13    --  -77.85 -15.00  60.00  116
 23  ω   -105.00 -39.00   0.50    0.13    --  -64.57 -15.00 120.00  132
 24  ω   -106.00 -48.00   0.50    0.13    --  -71.19 -15.00 -90.00  116
 25  ω    -84.00 -43.00   0.50    0.13    --  -71.19   0.00-150.00   82
 26  ω    -96.00 -56.00   0.50    0.13    --  -71.19   0.00-180.00   80
 27  ω   -104.00 -46.00   0.50    0.13    --  -77.85   0.00 -90.00  116
 28  ω   -108.00 -49.00   0.50    0.13    --  -77.85   0.00 -30.00  118
 29  ω   -101.00 -46.00   0.50    0.13    --  -77.85 125.00 -90.00  110
 30  ω    -85.00 -59.00   0.50    0.13    --  -64.57 125.00-120.00   52
 31  ω    -59.00 -26.00   0.50    0.13    --  -64.57 125.00-180.00   66
 32  ω    -57.00 -27.00   0.50    0.13    --  -64.57 125.00-150.00   60
 33  ω    -57.00 -28.00   0.50    0.13    --  -64.57 125.00-120.00   58
 34  ω    -95.00 -38.00   0.50    0.13    --  -71.19 125.00-120.00  114
 35  ω    -94.00 -34.00   0.50    0.13    --  -71.19 125.00 -30.00  120
 36  ω    -92.00 -41.00   0.50    0.13    --  -71.19 125.00  30.00  102
 37  ω    -70.00 -26.00   0.50    0.13    --  -64.57 125.00  90.00   88
 38  ω    -88.00 -34.00   0.50    0.13    --  -71.19 125.00 120.00  108
 39  ω   -101.00 -40.00   0.50    0.13    --  -77.85 125.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40094
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.400
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    8.415
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+2.4757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10196
_reflns_number_total             10998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03034f2.cif
_cod_data_source_block           sk51
_cod_depositor_comments
'Adding full bibliography for 7719677--7719681.cif.'
_cod_original_cell_volume        2860.85(10)
_cod_database_code               7719677
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   violet
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N2, C2}
{C3, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C2)
Uanis(C3) = Uanis(N3)
Uanis(N2) = Uanis(N3)
4. Others
 Sof(H31A)=Sof(H33A)=Sof(N3)=Sof(C2)=1-FVAR(1)
 Sof(H31)=Sof(H33)=Sof(N2)=Sof(C3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C31(H31), C31(H31A),
 C33(H33), C33(H33A), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C81(H81), C82(H82), C83(H83), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76)
5.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.17517(2) -0.33136(2) 0.32209(2) 0.01843(4) Uani 1 1 d . . . . .
Ag1 Ag 0.42945(2) 0.08234(2) 0.63067(2) 0.01698(5) Uani 1 1 d . . . . .
Cl1 Cl -0.10969(5) -0.41343(5) 0.19345(4) 0.02785(13) Uani 1 1 d . . . . .
Cl2 Cl -0.15883(5) -0.45130(4) 0.37368(4) 0.02501(12) Uani 1 1 d . . . . .
N22 N 0.44128(17) 0.10721(15) 0.52068(14) 0.0189(4) Uani 1 1 d . . . . .
N23 N 0.55246(17) 0.21159(15) 0.71695(14) 0.0189(4) Uani 1 1 d . . . . .
N24 N 0.41291(17) 0.05759(15) 0.74050(14) 0.0200(4) Uani 1 1 d . . . . .
N32 N -0.00511(17) -0.26065(14) 0.38968(14) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.2398(2) -0.09727(17) 0.57908(17) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.2562(2) -0.07120(17) 0.45351(17) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.2887(2) -0.03280(18) 0.39654(17) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.3818(2) 0.04866(18) 0.42986(17) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.4292(2) 0.08627(19) 0.37436(18) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.404612 0.059525 0.309501 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5153(2) 0.16677(18) 0.43101(17) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.562809 0.205898 0.412659 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5227(2) 0.18303(18) 0.52334(17) 0.0199(5) Uani 1 1 d . . . . .
C10 C 0.5949(2) 0.26384(18) 0.60120(17) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.6045(2) 0.27850(18) 0.69180(17) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.6750(2) 0.36312(18) 0.77303(18) 0.0225(5) Uani 1 1 d . . . . .
H12 H 0.718518 0.421002 0.775471 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6680(2) 0.34522(18) 0.84555(17) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.706777 0.387811 0.907994 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5912(2) 0.25020(18) 0.81078(17) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.5637(2) 0.20275(18) 0.86287(17) 0.0218(5) Uani 1 1 d . . . . .
C16 C 0.4815(2) 0.11394(18) 0.82915(17) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.4483(2) 0.0701(2) 0.88495(19) 0.0274(6) Uani 1 1 d . . . . .
H17 H 0.481703 0.093335 0.948498 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3608(2) -0.0104(2) 0.83109(18) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.321219 -0.053342 0.850145 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3386(2) -0.01905(18) 0.74049(18) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.2527(2) -0.09145(18) 0.66562(18) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.3050(2) -0.04137(18) 0.54709(17) 0.0203(5) Uani 1 1 d . . . . .
C31 C 0.0598(2) -0.20916(17) 0.35772(17) 0.0197(5) Uani 1 1 d . . . . .
H31 H 0.042573 -0.213949 0.297814 0.024 Uiso 0.566(19) 1 calc R U P A 1
H31A H 0.042573 -0.213949 0.297814 0.024 Uiso 0.434(19) 1 calc R U P A 2
C33 C 0.0465(2) -0.23431(17) 0.47700(17) 0.0203(5) Uani 1 1 d . . . . .
H33 H 0.018996 -0.259276 0.515280 0.024 Uiso 0.566(19) 1 calc R U P A 1
H33A H 0.018996 -0.259276 0.515280 0.024 Uiso 0.434(19) 1 calc R U P A 2
C40 C -0.2147(2) -0.19862(19) 0.3833(2) 0.0264(6) Uani 1 1 d . . . . .
C41 C -0.2792(2) -0.26976(19) 0.40404(19) 0.0243(5) Uani 1 1 d . . . . .
C42 C -0.3504(2) -0.34936(19) 0.31766(18) 0.0234(5) Uani 1 1 d . . . . .
C43 C -0.3288(2) -0.3277(2) 0.24512(19) 0.0260(5) Uani 1 1 d . . . . .
C44 C -0.2437(2) -0.2347(2) 0.2850(2) 0.0266(6) Uani 1 1 d . . . . .
C45 C -0.1298(3) -0.1050(2) 0.4517(2) 0.0360(7) Uani 1 1 d . . . . .
H45A H -0.100367 -0.110071 0.507511 0.054 Uiso 1 1 calc R U . . .
H45B H -0.165028 -0.052741 0.466511 0.054 Uiso 1 1 calc R U . . .
H45C H -0.068354 -0.090874 0.425867 0.054 Uiso 1 1 calc R U . . .
C46 C -0.2752(2) -0.2626(2) 0.49702(19) 0.0309(6) Uani 1 1 d . . . . .
H46A H -0.290342 -0.327612 0.493323 0.046 Uiso 1 1 calc R U . . .
H46B H -0.331959 -0.233032 0.519888 0.046 Uiso 1 1 calc R U . . .
H46C H -0.200826 -0.222475 0.538878 0.046 Uiso 1 1 calc R U . . .
C47 C -0.4316(2) -0.4380(2) 0.3077(2) 0.0292(6) Uani 1 1 d . . . . .
H47A H -0.451527 -0.488954 0.244522 0.044 Uiso 1 1 calc R U . . .
H47B H -0.499310 -0.422568 0.322563 0.044 Uiso 1 1 calc R U . . .
H47C H -0.397456 -0.460575 0.349643 0.044 Uiso 1 1 calc R U . . .
C48 C -0.3841(2) -0.3888(2) 0.1443(2) 0.0341(6) Uani 1 1 d . . . . .
H48A H -0.327418 -0.406863 0.112646 0.051 Uiso 1 1 calc R U . . .
H48B H -0.421299 -0.351799 0.120080 0.051 Uiso 1 1 calc R U . . .
H48C H -0.439684 -0.447509 0.134355 0.051 Uiso 1 1 calc R U . . .
C49 C -0.2010(3) -0.1836(2) 0.2325(2) 0.0371(7) Uani 1 1 d . . . . .
H49A H -0.131899 -0.131161 0.271843 0.056 Uiso 1 1 calc R U . . .
H49B H -0.257583 -0.156458 0.213015 0.056 Uiso 1 1 calc R U . . .
H49C H -0.185559 -0.229788 0.178535 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2181(2) -0.07441(19) 0.30039(17) 0.0219(5) Uani 1 1 d . . . . .
C52 C 0.1996(2) -0.17097(19) 0.23929(17) 0.0219(5) Uani 1 1 d . . . . .
H52 H 0.237689 -0.209210 0.257414 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1261(2) -0.2123(2) 0.15205(18) 0.0265(6) Uani 1 1 d . . . . .
H53 H 0.113957 -0.278393 0.111092 0.032 Uiso 1 1 calc R U . . .
C54 C 0.0708(2) -0.1571(2) 0.12501(18) 0.0295(6) Uani 1 1 d . . . . .
H54 H 0.019801 -0.185514 0.065715 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0897(2) -0.0600(2) 0.1845(2) 0.0329(6) Uani 1 1 d . . . . .
H55 H 0.052431 -0.021901 0.165498 0.039 Uiso 1 1 calc R U . . .
C56 C 0.1629(2) -0.0187(2) 0.27159(19) 0.0287(6) Uani 1 1 d . . . . .
H56 H 0.175700 0.047689 0.311944 0.034 Uiso 1 1 calc R U . . .
C101 C 0.6684(2) 0.34077(18) 0.58667(17) 0.0208(5) Uani 1 1 d . . . . .
C102 C 0.6219(2) 0.38632(19) 0.53952(18) 0.0255(5) Uani 1 1 d . . . . .
H102 H 0.542863 0.371849 0.519797 0.031 Uiso 1 1 calc R U . . .
C103 C 0.6904(2) 0.4526(2) 0.52121(19) 0.0298(6) Uani 1 1 d . . . . .
H103 H 0.658014 0.483300 0.489145 0.036 Uiso 1 1 calc R U . . .
C104 C 0.8062(2) 0.47422(19) 0.54955(19) 0.0286(6) Uani 1 1 d . . . . .
H104 H 0.852881 0.518084 0.535243 0.034 Uiso 1 1 calc R U . . .
C105 C 0.8532(2) 0.43169(19) 0.59862(18) 0.0269(6) Uani 1 1 d . . . . .
H105 H 0.932387 0.447530 0.619393 0.032 Uiso 1 1 calc R U . . .
C106 C 0.7850(2) 0.36586(18) 0.61761(17) 0.0223(5) Uani 1 1 d . . . . .
H106 H 0.817886 0.337520 0.652044 0.027 Uiso 1 1 calc R U . . .
C151 C 0.6287(2) 0.24827(19) 0.96207(17) 0.0234(5) Uani 1 1 d . . . . .
C152 C 0.7052(2) 0.2059(2) 0.98966(19) 0.0281(6) Uani 1 1 d . . . . .
H152 H 0.713948 0.147940 0.946235 0.034 Uiso 1 1 calc R U . . .
C153 C 0.7685(3) 0.2485(2) 1.0806(2) 0.0348(7) Uani 1 1 d . . . . .
H153 H 0.820005 0.219257 1.099272 0.042 Uiso 1 1 calc R U . . .
C154 C 0.7569(3) 0.3332(2) 1.1440(2) 0.0331(6) Uani 1 1 d . . . . .
H154 H 0.801523 0.362828 1.205792 0.040 Uiso 1 1 calc R U . . .
C155 C 0.6808(3) 0.3747(2) 1.11768(19) 0.0324(6) Uani 1 1 d . . . . .
H155 H 0.671716 0.432109 1.161584 0.039 Uiso 1 1 calc R U . . .
C156 C 0.6171(2) 0.3325(2) 1.02675(19) 0.0288(6) Uani 1 1 d . . . . .
H156 H 0.565142 0.361881 1.008899 0.035 Uiso 1 1 calc R U . . .
C201 C 0.1688(2) -0.16160(18) 0.67932(17) 0.0227(5) Uani 1 1 d . . . . .
C202 C 0.1711(2) -0.25679(19) 0.65097(18) 0.0266(6) Uani 1 1 d . . . . .
H202 H 0.230532 -0.276280 0.627862 0.032 Uiso 1 1 calc R U . . .
C203 C 0.0860(3) -0.3237(2) 0.65655(19) 0.0328(6) Uani 1 1 d . . . . .
H203 H 0.087141 -0.388885 0.636981 0.039 Uiso 1 1 calc R U . . .
C204 C -0.0002(3) -0.2950(2) 0.6906(2) 0.0369(7) Uani 1 1 d . . . . .
H204 H -0.058042 -0.340549 0.694461 0.044 Uiso 1 1 calc R U . . .
C205 C -0.0025(3) -0.1999(2) 0.7191(2) 0.0397(7) Uani 1 1 d . . . . .
H205 H -0.062027 -0.180537 0.742234 0.048 Uiso 1 1 calc R U . . .
C206 C 0.0822(2) -0.1331(2) 0.7139(2) 0.0314(6) Uani 1 1 d . . . . .
H206 H 0.080988 -0.067858 0.733860 0.038 Uiso 1 1 calc R U . . .
N2 N 0.14603(19) -0.16486(16) 0.50135(15) 0.0209(3) Uani 0.566(19) 1 d . . P A 1
C3 C 0.15420(19) -0.14937(16) 0.42720(16) 0.0209(3) Uani 0.566(19) 1 d . . P A 1
N3 N 0.15420(19) -0.14937(16) 0.42720(16) 0.0209(3) Uani 0.434(19) 1 d . . P A 2
C2 C 0.14603(19) -0.16486(16) 0.50135(15) 0.0209(3) Uani 0.434(19) 1 d . . P A 2
C61 C 0.3437(3) 0.2622(3) 0.2887(3) 0.0554(11) Uani 1 1 d . . . . .
H61 H 0.286982 0.277467 0.317952 0.066 Uiso 1 1 calc R U . . .
C62 C 0.3244(3) 0.1710(4) 0.2182(3) 0.0653(13) Uani 1 1 d . . . . .
H62 H 0.253783 0.123761 0.198479 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4070(4) 0.1477(3) 0.1759(3) 0.0669(12) Uani 1 1 d . . . . .
H63 H 0.393565 0.084618 0.127837 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5097(4) 0.2173(3) 0.2043(3) 0.0591(10) Uani 1 1 d . . . . .
H64 H 0.566801 0.201962 0.175498 0.071 Uiso 1 1 calc R U . . .
C65 C 0.5287(3) 0.3083(3) 0.2741(3) 0.0484(9) Uani 1 1 d . . . . .
H65 H 0.599020 0.355777 0.293392 0.058 Uiso 1 1 calc R U . . .
C66 C 0.4460(3) 0.3313(3) 0.3166(3) 0.0480(9) Uani 1 1 d . . . . .
H66 H 0.459505 0.394364 0.364747 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0970(4) 0.0679(3) 0.0144(2) 0.0554(10) Uani 1 1 d . . . . .
H81 H 0.164297 0.114455 0.024222 0.066 Uiso 1 1 calc R U . . .
C82 C 0.0828(4) -0.0303(3) -0.0373(3) 0.0569(10) Uani 1 1 d . . . . .
H82 H 0.140271 -0.050712 -0.062899 0.068 Uiso 1 1 calc R U . . .
C83 C -0.0142(4) -0.0977(3) -0.0513(2) 0.0548(10) Uani 1 1 d . . . . .
H83 H -0.023971 -0.164782 -0.086496 0.066 Uiso 1 1 calc R U . . .
C71 C 0.8143(3) 0.6158(3) 0.8145(2) 0.0442(8) Uani 1 1 d . . . . .
H71 H 0.799771 0.618740 0.757834 0.053 Uiso 1 1 calc R U . . .
C72 C 0.9049(3) 0.5873(2) 0.8397(2) 0.0432(8) Uani 1 1 d . . . . .
H72 H 0.952546 0.571178 0.800952 0.052 Uiso 1 1 calc R U . . .
C73 C 0.9263(3) 0.5821(3) 0.9217(2) 0.0537(10) Uani 1 1 d . . . . .
H73 H 0.988422 0.562399 0.939888 0.064 Uiso 1 1 calc R U . . .
C74 C 0.8548(4) 0.6064(3) 0.9778(2) 0.0649(13) Uani 1 1 d . . . . .
H74 H 0.868269 0.602705 1.034111 0.078 Uiso 1 1 calc R U . . .
C75 C 0.7649(4) 0.6356(3) 0.9516(3) 0.0596(11) Uani 1 1 d . . . . .
H75 H 0.717227 0.652616 0.990219 0.072 Uiso 1 1 calc R U . . .
C76 C 0.7445(3) 0.6401(3) 0.8696(2) 0.0486(9) Uani 1 1 d . . . . .
H76 H 0.682545 0.659923 0.851192 0.058 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 3 0.0482
-5 -4 -2 0.0514
-2 -3 -6 0.0570
-3 -9 4 0.0505
-1 -10 7 0.0465
-1 -8 9 0.0364
4 -8 8 0.0309
-2 8 -9 0.0274
-5 8 -6 0.0366
-2 9 -7 0.0254
-5 9 -5 0.0358
7 -7 3 0.0346
4 8 -7 0.0162
3 5 -10 0.0140
-1 -2 11 0.0137
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 Cl2 90.69(2) . . ?
N32 Ir1 Cl1 84.44(6) . . ?
N32 Ir1 Cl2 87.88(6) . . ?
N32 Ir1 C40 90.91(9) . . ?
N32 Ir1 C41 111.70(9) . . ?
N32 Ir1 C42 151.09(9) . . ?
N32 Ir1 C43 146.54(9) . . ?
N32 Ir1 C44 107.60(9) . . ?
C40 Ir1 Cl1 137.51(8) . . ?
C40 Ir1 Cl2 131.42(8) . . ?
C40 Ir1 C41 39.55(10) . . ?
C40 Ir1 C42 65.80(10) . . ?
C40 Ir1 C43 65.72(11) . . ?
C40 Ir1 C44 39.58(11) . . ?
C41 Ir1 Cl1 162.20(7) . . ?
C41 Ir1 Cl2 97.16(7) . . ?
C41 Ir1 C42 39.39(10) . . ?
C41 Ir1 C43 65.68(10) . . ?
C42 Ir1 Cl1 124.21(7) . . ?
C42 Ir1 Cl2 94.94(7) . . ?
C42 Ir1 C43 38.57(10) . . ?
C43 Ir1 Cl1 96.77(8) . . ?
C43 Ir1 Cl2 125.45(7) . . ?
C44 Ir1 Cl1 102.30(8) . . ?
C44 Ir1 Cl2 160.51(7) . . ?
C44 Ir1 C41 66.48(10) . . ?
C44 Ir1 C42 65.76(10) . . ?
C44 Ir1 C43 39.33(10) . . ?
N22 Ag1 N23 90.60(8) . . ?
N22 Ag1 N24 178.34(8) . . ?
N24 Ag1 N23 90.13(8) . . ?
C21 Ag1 N22 89.40(9) . . ?
C21 Ag1 N23 177.91(9) . . ?
C21 Ag1 N24 89.82(9) . . ?
C6 N22 Ag1 127.82(16) . . ?
C6 N22 C9 107.1(2) . . ?
C9 N22 Ag1 124.65(16) . . ?
C11 N23 Ag1 126.02(16) . . ?
C14 N23 Ag1 126.42(16) . . ?
C14 N23 C11 107.4(2) . . ?
C16 N24 Ag1 124.87(16) . . ?
C19 N24 Ag1 127.73(17) . . ?
C19 N24 C16 107.3(2) . . ?
C31 N32 Ir1 120.94(16) . . ?
C33 N32 Ir1 127.12(17) . . ?
C33 N32 C31 109.1(2) . . ?
C20 C1 C21 130.7(2) . . ?
C20 C1 N2 123.5(2) . . ?
C20 C1 C2 123.5(2) . . ?
C21 C1 N2 105.7(2) . . ?
C21 C1 C2 105.7(2) . . ?
C5 C4 C21 129.8(2) . . ?
C5 C4 C3 124.6(2) . . ?
C5 C4 N3 124.6(2) . . ?
C21 C4 C3 105.4(2) . . ?
C21 C4 N3 105.4(2) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 C51 119.3(2) . . ?
C6 C5 C51 119.5(2) . . ?
N22 C6 C5 126.3(2) . . ?
N22 C6 C7 108.9(2) . . ?
C5 C6 C7 124.8(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(2) . . ?
C9 C8 H8 125.8 . . ?
N22 C9 C8 107.9(2) . . ?
C10 C9 N22 127.0(2) . . ?
C10 C9 C8 125.0(2) . . ?
C9 C10 C11 125.0(2) . . ?
C9 C10 C101 117.2(2) . . ?
C11 C10 C101 117.8(2) . . ?
N23 C11 C10 125.3(2) . . ?
N23 C11 C12 108.8(2) . . ?
C10 C11 C12 125.8(2) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 H12 126.3 . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.5(2) . . ?
C14 C13 H13 126.2 . . ?
N23 C14 C13 108.8(2) . . ?
N23 C14 C15 125.4(2) . . ?
C15 C14 C13 125.7(2) . . ?
C14 C15 C151 118.3(2) . . ?
C16 C15 C14 124.9(2) . . ?
C16 C15 C151 116.8(2) . . ?
N24 C16 C15 127.4(2) . . ?
N24 C16 C17 108.3(2) . . ?
C15 C16 C17 124.1(2) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 C16 107.8(2) . . ?
C18 C17 H17 126.1 . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.7(2) . . ?
C19 C18 H18 126.2 . . ?
N24 C19 C18 108.9(2) . . ?
N24 C19 C20 126.0(2) . . ?
C20 C19 C18 125.1(2) . . ?
C1 C20 C19 121.6(2) . . ?
C1 C20 C201 118.7(2) . . ?
C19 C20 C201 119.6(2) . . ?
C1 C21 Ag1 123.41(18) . . ?
C1 C21 C4 110.6(2) . . ?
C4 C21 Ag1 124.61(18) . . ?
N32 C31 H31 126.2 . . ?
N32 C31 H31A 126.2 . . ?
N32 C31 C3 107.6(2) . . ?
N32 C31 N3 107.6(2) . . ?
C3 C31 H31 126.2 . . ?
N3 C31 H31A 126.2 . . ?
N32 C33 H33 126.1 . . ?
N32 C33 H33A 126.1 . . ?
N32 C33 N2 107.7(2) . . ?
N32 C33 C2 107.7(2) . . ?
N2 C33 H33 126.1 . . ?
C2 C33 H33A 126.1 . . ?
C41 C40 Ir1 70.54(14) . . ?
C41 C40 C45 125.9(3) . . ?
C44 C40 Ir1 70.43(15) . . ?
C44 C40 C41 108.4(2) . . ?
C44 C40 C45 125.7(3) . . ?
C45 C40 Ir1 123.40(19) . . ?
C40 C41 Ir1 69.91(14) . . ?
C40 C41 C42 107.4(2) . . ?
C40 C41 C46 126.6(3) . . ?
C42 C41 Ir1 71.31(14) . . ?
C42 C41 C46 126.0(2) . . ?
C46 C41 Ir1 124.80(18) . . ?
C41 C42 Ir1 69.30(14) . . ?
C41 C42 C47 125.1(2) . . ?
C43 C42 Ir1 70.75(14) . . ?
C43 C42 C41 108.2(2) . . ?
C43 C42 C47 126.6(2) . . ?
C47 C42 Ir1 125.65(18) . . ?
C42 C43 Ir1 70.68(14) . . ?
C42 C43 C44 108.4(2) . . ?
C42 C43 C48 126.9(3) . . ?
C44 C43 Ir1 69.20(14) . . ?
C44 C43 C48 124.6(2) . . ?
C48 C43 Ir1 126.3(2) . . ?
C40 C44 Ir1 69.99(15) . . ?
C40 C44 C43 107.4(2) . . ?
C40 C44 C49 127.1(3) . . ?
C43 C44 Ir1 71.48(14) . . ?
C43 C44 C49 125.3(3) . . ?
C49 C44 Ir1 127.20(19) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C5 120.7(2) . . ?
C52 C51 C56 118.6(2) . . ?
C56 C51 C5 120.5(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C102 C101 C10 120.9(2) . . ?
C102 C101 C106 118.5(2) . . ?
C106 C101 C10 120.5(2) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.5(3) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.3(3) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.7(2) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.1(3) . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 119.6 . . ?
C105 C106 C101 120.8(2) . . ?
C105 C106 H106 119.6 . . ?
C152 C151 C15 119.2(2) . . ?
C156 C151 C15 121.9(2) . . ?
C156 C151 C152 118.9(2) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.1(3) . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 119.9 . . ?
C154 C153 C152 120.3(3) . . ?
C154 C153 H153 119.9 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 C153 120.0(3) . . ?
C155 C154 H154 120.0 . . ?
C154 C155 H155 119.9 . . ?
C154 C155 C156 120.1(3) . . ?
C156 C155 H155 119.9 . . ?
C151 C156 C155 120.6(3) . . ?
C151 C156 H156 119.7 . . ?
C155 C156 H156 119.7 . . ?
C202 C201 C20 120.6(2) . . ?
C202 C201 C206 119.9(2) . . ?
C206 C201 C20 119.2(2) . . ?
C201 C202 H202 120.1 . . ?
C201 C202 C203 119.8(3) . . ?
C203 C202 H202 120.1 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 119.9(3) . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 119.8 . . ?
C203 C204 C205 120.3(3) . . ?
C205 C204 H204 119.8 . . ?
C204 C205 H205 120.1 . . ?
C204 C205 C206 119.9(3) . . ?
C206 C205 H205 120.1 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.1(3) . . ?
C205 C206 H206 120.0 . . ?
C33 N2 C1 142.2(2) . . ?
C3 N2 C1 109.5(2) . . ?
C3 N2 C33 107.9(2) . . ?
C31 C3 C4 143.5(2) . . ?
C31 C3 N2 107.5(2) . . ?
N2 C3 C4 108.8(2) . . ?
C31 N3 C4 143.5(2) . . ?
C31 N3 C2 107.5(2) . . ?
C2 N3 C4 108.8(2) . . ?
C33 C2 C1 142.2(2) . . ?
N3 C2 C1 109.5(2) . . ?
N3 C2 C33 107.9(2) . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C66 119.7(4) . . ?
C66 C61 H61 120.1 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.5(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.5(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(4) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.8(4) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C82 C81 H81 119.9 . . ?
C83 C81 H81 119.9 2 . ?
C83 C81 C82 120.2(4) 2 . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C83 C82 119.8(4) 2 . ?
C81 C83 H83 120.1 2 . ?
C82 C83 H83 120.1 . . ?
C72 C71 H71 119.3 . . ?
C76 C71 H71 119.3 . . ?
C76 C71 C72 121.4(3) . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.7(4) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(4) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
C71 C76 C75 119.6(4) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3901(6) . ?
Ir1 Cl2 2.4019(6) . ?
Ir1 N32 2.090(2) . ?
Ir1 C40 2.131(3) . ?
Ir1 C41 2.140(3) . ?
Ir1 C42 2.167(2) . ?
Ir1 C43 2.168(3) . ?
Ir1 C44 2.137(3) . ?
Ag1 N22 2.0394(19) . ?
Ag1 N23 2.066(2) . ?
Ag1 N24 2.048(2) . ?
Ag1 C21 2.019(2) . ?
N22 C6 1.382(3) . ?
N22 C9 1.396(3) . ?
N23 C11 1.377(3) . ?
N23 C14 1.377(3) . ?
N24 C16 1.385(3) . ?
N24 C19 1.377(3) . ?
N32 C31 1.359(3) . ?
N32 C33 1.337(3) . ?
C1 C20 1.381(4) . ?
C1 C21 1.407(3) . ?
C1 N2 1.443(3) . ?
C1 C2 1.443(3) . ?
C4 C5 1.388(3) . ?
C4 C21 1.410(3) . ?
C4 C3 1.458(3) . ?
C4 N3 1.458(3) . ?
C5 C6 1.398(3) . ?
C5 C51 1.490(3) . ?
C6 C7 1.431(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.431(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.406(3) . ?
C10 C101 1.504(3) . ?
C11 C12 1.437(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.397(3) . ?
C15 C151 1.503(3) . ?
C16 C17 1.431(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(4) . ?
C19 C20 1.392(4) . ?
C20 C201 1.492(3) . ?
C31 H31 0.9500 . ?
C31 H31A 0.9500 . ?
C31 C3 1.364(3) . ?
C31 N3 1.364(3) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 N2 1.370(3) . ?
C33 C2 1.370(3) . ?
C40 C41 1.445(4) . ?
C40 C44 1.445(4) . ?
C40 C45 1.493(4) . ?
C41 C42 1.451(4) . ?
C41 C46 1.493(4) . ?
C42 C43 1.431(4) . ?
C42 C47 1.492(4) . ?
C43 C44 1.449(4) . ?
C43 C48 1.502(4) . ?
C44 C49 1.502(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.391(4) . ?
C51 C56 1.401(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C56 H56 0.9500 . ?
C101 C102 1.395(4) . ?
C101 C106 1.398(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.390(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.388(4) . ?
C106 H106 0.9500 . ?
C151 C152 1.399(4) . ?
C151 C156 1.386(4) . ?
C152 H152 0.9500 . ?
C152 C153 1.391(4) . ?
C153 H153 0.9500 . ?
C153 C154 1.382(4) . ?
C154 H154 0.9500 . ?
C154 C155 1.375(4) . ?
C155 H155 0.9500 . ?
C155 C156 1.393(4) . ?
C156 H156 0.9500 . ?
C201 C202 1.390(4) . ?
C201 C206 1.391(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.395(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.384(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.387(5) . ?
C205 H205 0.9500 . ?
C205 C206 1.388(4) . ?
C206 H206 0.9500 . ?
N2 C3 1.365(3) . ?
N3 C2 1.365(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(6) . ?
C61 C66 1.382(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(5) . ?
C66 H66 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.390(6) . ?
C81 C83 1.369(6) 2 ?
C82 H82 0.9500 . ?
C82 C83 1.370(6) . ?
C83 H83 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.376(5) . ?
C71 C76 1.375(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.402(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.380(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(5) . ?
C76 H76 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N32 C31 C3 162.39(16) . . . . ?
Ir1 N32 C31 N3 162.39(16) . . . . ?
Ir1 N32 C33 N2 -160.98(17) . . . . ?
Ir1 N32 C33 C2 -160.98(17) . . . . ?
Ir1 C40 C41 C42 -61.81(17) . . . . ?
Ir1 C40 C41 C46 119.0(3) . . . . ?
Ir1 C40 C44 C43 62.05(18) . . . . ?
Ir1 C40 C44 C49 -122.1(3) . . . . ?
Ir1 C41 C42 C43 -60.28(18) . . . . ?
Ir1 C41 C42 C47 119.7(3) . . . . ?
Ir1 C42 C43 C44 -59.10(18) . . . . ?
Ir1 C42 C43 C48 121.4(3) . . . . ?
Ir1 C43 C44 C40 -61.09(17) . . . . ?
Ir1 C43 C44 C49 123.0(3) . . . . ?
Ag1 N22 C6 C5 10.8(4) . . . . ?
Ag1 N22 C6 C7 -170.76(17) . . . . ?
Ag1 N22 C9 C8 170.28(16) . . . . ?
Ag1 N22 C9 C10 -13.1(4) . . . . ?
Ag1 N23 C11 C10 -10.0(4) . . . . ?
Ag1 N23 C11 C12 173.28(17) . . . . ?
Ag1 N23 C14 C13 -174.04(17) . . . . ?
Ag1 N23 C14 C15 8.4(4) . . . . ?
Ag1 N24 C16 C15 8.8(4) . . . . ?
Ag1 N24 C16 C17 -176.19(18) . . . . ?
Ag1 N24 C19 C18 176.50(18) . . . . ?
Ag1 N24 C19 C20 -5.8(4) . . . . ?
N22 C6 C7 C8 -0.5(3) . . . . ?
N22 C9 C10 C11 5.9(4) . . . . ?
N22 C9 C10 C101 -174.4(2) . . . . ?
N23 C11 C12 C13 2.2(3) . . . . ?
N23 C14 C15 C16 -8.8(4) . . . . ?
N23 C14 C15 C151 169.4(2) . . . . ?
N24 C16 C17 C18 -0.6(3) . . . . ?
N24 C19 C20 C1 5.6(4) . . . . ?
N24 C19 C20 C201 -171.2(2) . . . . ?
N32 C31 C3 C4 -174.2(3) . . . . ?
N32 C31 C3 N2 -0.1(3) . . . . ?
N32 C31 N3 C4 -174.2(3) . . . . ?
N32 C31 N3 C2 -0.1(3) . . . . ?
N32 C33 N2 C1 172.6(3) . . . . ?
N32 C33 N2 C3 0.0(3) . . . . ?
N32 C33 C2 C1 172.6(3) . . . . ?
N32 C33 C2 N3 0.0(3) . . . . ?
C1 C20 C201 C202 76.6(3) . . . . ?
C1 C20 C201 C206 -98.0(3) . . . . ?
C1 N2 C3 C4 1.1(3) . . . . ?
C1 N2 C3 C31 -175.2(2) . . . . ?
C4 C5 C6 N22 -9.5(4) . . . . ?
C4 C5 C6 C7 172.3(2) . . . . ?
C4 C5 C51 C52 -61.4(3) . . . . ?
C4 C5 C51 C56 114.3(3) . . . . ?
C4 N3 C2 C1 1.1(3) . . . . ?
C4 N3 C2 C33 176.4(2) . . . . ?
C5 C4 C21 Ag1 9.0(4) . . . . ?
C5 C4 C21 C1 175.9(3) . . . . ?
C5 C4 C3 C31 -2.6(5) . . . . ?
C5 C4 C3 N2 -176.7(2) . . . . ?
C5 C4 N3 C31 -2.6(5) . . . . ?
C5 C4 N3 C2 -176.7(2) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C5 C51 C52 C53 174.4(2) . . . . ?
C5 C51 C56 C55 -174.5(3) . . . . ?
C6 N22 C9 C8 -2.9(3) . . . . ?
C6 N22 C9 C10 173.8(2) . . . . ?
C6 C5 C51 C52 123.3(3) . . . . ?
C6 C5 C51 C56 -61.0(3) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 N22 2.6(3) . . . . ?
C7 C8 C9 C10 -174.1(2) . . . . ?
C8 C9 C10 C11 -178.0(2) . . . . ?
C8 C9 C10 C101 1.7(4) . . . . ?
C9 N22 C6 C5 -176.4(2) . . . . ?
C9 N22 C6 C7 2.1(3) . . . . ?
C9 C10 C11 N23 6.7(4) . . . . ?
C9 C10 C11 C12 -177.2(2) . . . . ?
C9 C10 C101 C102 57.6(3) . . . . ?
C9 C10 C101 C106 -120.3(3) . . . . ?
C10 C11 C12 C13 -174.5(2) . . . . ?
C10 C101 C102 C103 -175.8(2) . . . . ?
C10 C101 C106 C105 175.3(2) . . . . ?
C11 N23 C14 C13 1.4(3) . . . . ?
C11 N23 C14 C15 -176.2(2) . . . . ?
C11 C10 C101 C102 -122.7(3) . . . . ?
C11 C10 C101 C106 59.4(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 N23 0.0(3) . . . . ?
C12 C13 C14 C15 177.5(3) . . . . ?
C13 C14 C15 C16 174.1(3) . . . . ?
C13 C14 C15 C151 -7.8(4) . . . . ?
C14 N23 C11 C10 174.5(2) . . . . ?
C14 N23 C11 C12 -2.2(3) . . . . ?
C14 C15 C16 N24 -0.5(4) . . . . ?
C14 C15 C16 C17 -174.8(3) . . . . ?
C14 C15 C151 C152 -108.0(3) . . . . ?
C14 C15 C151 C156 70.3(3) . . . . ?
C15 C16 C17 C18 174.7(3) . . . . ?
C15 C151 C152 C153 178.1(2) . . . . ?
C15 C151 C156 C155 -178.1(2) . . . . ?
C16 N24 C19 C18 0.2(3) . . . . ?
C16 N24 C19 C20 177.9(3) . . . . ?
C16 C15 C151 C152 70.3(3) . . . . ?
C16 C15 C151 C156 -111.4(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 N24 -0.6(3) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
C18 C19 C20 C1 -177.1(3) . . . . ?
C18 C19 C20 C201 6.1(4) . . . . ?
C19 N24 C16 C15 -174.8(3) . . . . ?
C19 N24 C16 C17 0.2(3) . . . . ?
C19 C20 C201 C202 -106.5(3) . . . . ?
C19 C20 C201 C206 78.8(3) . . . . ?
C20 C1 C21 Ag1 -10.2(4) . . . . ?
C20 C1 C21 C4 -177.3(3) . . . . ?
C20 C1 N2 C33 4.2(5) . . . . ?
C20 C1 N2 C3 176.8(2) . . . . ?
C20 C1 C2 C33 4.2(5) . . . . ?
C20 C1 C2 N3 176.8(2) . . . . ?
C20 C201 C202 C203 -174.1(2) . . . . ?
C20 C201 C206 C205 174.0(3) . . . . ?
C21 C1 C20 C19 3.1(4) . . . . ?
C21 C1 C20 C201 179.9(3) . . . . ?
C21 C1 N2 C33 -173.3(3) . . . . ?
C21 C1 N2 C3 -0.7(3) . . . . ?
C21 C1 C2 C33 -173.3(3) . . . . ?
C21 C1 C2 N3 -0.7(3) . . . . ?
C21 C4 C5 C6 -1.0(4) . . . . ?
C21 C4 C5 C51 -176.2(2) . . . . ?
C21 C4 C3 C31 173.0(3) . . . . ?
C21 C4 C3 N2 -1.1(3) . . . . ?
C21 C4 N3 C31 173.0(3) . . . . ?
C21 C4 N3 C2 -1.1(3) . . . . ?
C31 N32 C33 N2 0.0(3) . . . . ?
C31 N32 C33 C2 0.0(3) . . . . ?
C31 N3 C2 C1 -175.2(2) . . . . ?
C31 N3 C2 C33 0.0(3) . . . . ?
C33 N32 C31 C3 0.0(3) . . . . ?
C33 N32 C31 N3 0.0(3) . . . . ?
C33 N2 C3 C4 176.4(2) . . . . ?
C33 N2 C3 C31 0.0(3) . . . . ?
C40 C41 C42 Ir1 60.91(17) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C40 C41 C42 C47 -179.4(2) . . . . ?
C41 C40 C44 Ir1 -60.59(18) . . . . ?
C41 C40 C44 C43 1.5(3) . . . . ?
C41 C40 C44 C49 177.3(3) . . . . ?
C41 C42 C43 Ir1 59.37(17) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C41 C42 C43 C48 -179.2(3) . . . . ?
C42 C43 C44 Ir1 60.02(18) . . . . ?
C42 C43 C44 C40 -1.1(3) . . . . ?
C42 C43 C44 C49 -177.0(2) . . . . ?
C44 C40 C41 Ir1 60.52(18) . . . . ?
C44 C40 C41 C42 -1.3(3) . . . . ?
C44 C40 C41 C46 179.6(2) . . . . ?
C45 C40 C41 Ir1 -117.7(3) . . . . ?
C45 C40 C41 C42 -179.5(2) . . . . ?
C45 C40 C41 C46 1.3(4) . . . . ?
C45 C40 C44 Ir1 117.6(3) . . . . ?
C45 C40 C44 C43 179.7(2) . . . . ?
C45 C40 C44 C49 -4.4(4) . . . . ?
C46 C41 C42 Ir1 -119.9(3) . . . . ?
C46 C41 C42 C43 179.8(2) . . . . ?
C46 C41 C42 C47 -0.2(4) . . . . ?
C47 C42 C43 Ir1 -120.6(3) . . . . ?
C47 C42 C43 C44 -179.7(2) . . . . ?
C47 C42 C43 C48 0.8(4) . . . . ?
C48 C43 C44 Ir1 -120.5(3) . . . . ?
C48 C43 C44 C40 178.4(2) . . . . ?
C48 C43 C44 C49 2.5(4) . . . . ?
C51 C5 C6 N22 165.7(2) . . . . ?
C51 C5 C6 C7 -12.5(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C51 C56 C55 1.3(4) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C53 C54 C55 C56 -0.9(4) . . . . ?
C54 C55 C56 C51 -0.2(4) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
C101 C10 C11 N23 -173.0(2) . . . . ?
C101 C10 C11 C12 3.1(4) . . . . ?
C101 C102 C103 C104 0.1(4) . . . . ?
C102 C101 C106 C105 -2.6(4) . . . . ?
C102 C103 C104 C105 -2.0(4) . . . . ?
C103 C104 C105 C106 1.5(4) . . . . ?
C104 C105 C106 C101 0.8(4) . . . . ?
C106 C101 C102 C103 2.2(4) . . . . ?
C151 C15 C16 N24 -178.7(2) . . . . ?
C151 C15 C16 C17 7.0(4) . . . . ?
C151 C152 C153 C154 -0.5(4) . . . . ?
C152 C151 C156 C155 0.2(4) . . . . ?
C152 C153 C154 C155 1.4(5) . . . . ?
C153 C154 C155 C156 -1.4(4) . . . . ?
C154 C155 C156 C151 0.6(4) . . . . ?
C156 C151 C152 C153 -0.3(4) . . . . ?
C201 C202 C203 C204 -0.3(4) . . . . ?
C202 C201 C206 C205 -0.7(4) . . . . ?
C202 C203 C204 C205 0.1(4) . . . . ?
C203 C204 C205 C206 -0.3(5) . . . . ?
C204 C205 C206 C201 0.5(5) . . . . ?
C206 C201 C202 C203 0.5(4) . . . . ?
N2 C1 C20 C19 -173.7(2) . . . . ?
N2 C1 C20 C201 3.1(4) . . . . ?
N2 C1 C21 Ag1 167.06(17) . . . . ?
N2 C1 C21 C4 -0.1(3) . . . . ?
C3 C4 C5 C6 173.4(2) . . . . ?
C3 C4 C5 C51 -1.8(4) . . . . ?
C3 C4 C21 Ag1 -166.22(17) . . . . ?
C3 C4 C21 C1 0.7(3) . . . . ?
N3 C4 C5 C6 173.4(2) . . . . ?
N3 C4 C5 C51 -1.8(4) . . . . ?
N3 C4 C21 Ag1 -166.22(17) . . . . ?
N3 C4 C21 C1 0.7(3) . . . . ?
C2 C1 C20 C19 -173.7(2) . . . . ?
C2 C1 C20 C201 3.1(4) . . . . ?
C2 C1 C21 Ag1 167.06(17) . . . . ?
C2 C1 C21 C4 -0.1(3) . . . . ?
C61 C62 C63 C64 -0.7(6) . . . . ?
C62 C61 C66 C65 -0.5(5) . . . . ?
C62 C63 C64 C65 0.2(6) . . . . ?
C63 C64 C65 C66 0.0(6) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C66 C61 C62 C63 0.8(5) . . . . ?
C81 C82 C83 C81 0.2(6) . . . 2 ?
C83 C81 C82 C83 -0.2(6) 2 . . . ?
C71 C72 C73 C74 -0.1(5) . . . . ?
C72 C71 C76 C75 -0.3(5) . . . . ?
C72 C73 C74 C75 -0.4(5) . . . . ?
C73 C74 C75 C76 0.6(6) . . . . ?
C74 C75 C76 C71 -0.3(6) . . . . ?
C76 C71 C72 C73 0.5(5) . . . . ?
